Molecule

(2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid

AlkaPlorer ID: AK012358

Synonym: None

IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoic acid

Structure

SMILES: N=C(N)NCCC[C@H](N=C(O)OCC1=CC=CC=C1)C(=O)O

InChI: InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1

InChIKey: SJSSFUMSAFMFNM-NSHDSACASA-N

Reference

PubChem CID: 1549129

CAS: 1234-35-1

SuperNatural Ⅲ: SN0347384-02

NPASS: NPC311753

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Atractylodes macrocephala	Atractylodes	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Atractylodes lancea	Atractylodes	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 308.3380000000001

TPSA？: 141.02

MolLogP？: 0.8336700000000001

Number of H-Donors: 5

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Prelamin-A/C	Potency	5011.9	nM	None

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT013850	C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(N)=O>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	enzymemap_69662
AKRT014923	Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc3ccccc3)ccc12>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	enzymemap_69829
AKRT016142	N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	enzymemap_69979
AKRT016143	N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.Nc1ccc([N+](=O)[O-])cc1	None
AKRT016144	N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	enzymemap_69752
AKRT016146	N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)SCc1ccccc1>>N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	enzymemap_69966